ethyl 4-(trifluoromethyl)-1H-pyrrole-2-carboxylate

• ChemBase ID: 803097
• Molecular Formular: C8H8F3NO2
• Molecular Mass: 207.1498296
• Monoisotopic Mass: 207.05071316
• SMILES: [nH]1c(cc(c1)C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]cc(c1)C(F)(F)F
• InChI: InChI=1S/C8H8F3NO2/c1-2-14-7(13)6-3-5(4-12-6)8(9,10)11/h3-4,12H,2H2,1H3
• InChIKey: SCWZCVOYWKIAFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(trifluoromethyl)-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 4-(trifluoromethyl)-1H-pyrrole-2-carboxylate
• Synonyms: ETHYL 4-(TRIFLUOROMETHYL)-1H-PYRROLE-2-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 10.881576
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2112627
• LogD (pH = 7.4): 2.2111266
• Log P: 2.2112644
• Molar Refractivity: 43.4419 cm^3
• Polarizability: 15.699814 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%